Resolution: 1.15→43.19 Å / Cor.coef. Fo:Fc: 0.972 / Cor.coef. Fo:Fc free: 0.957 / SU B: 1.142 / SU ML: 0.024 / Cross valid method: THROUGHOUT / σ(F): 0 / σ(I): 0 / ESU R: 0.039 / ESU R Free: 0.038 / Stereochemistry target values: MAXIMUM LIKELIHOOD Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS U VALUES : RESIDUAL ONLY
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.17797
1900
5 %
RANDOM
Rwork
0.15484
-
-
-
all
0.15602
36080
-
-
obs
0.15602
36080
98.01 %
-
Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.4 Å / Solvent model: MASK
Displacement parameters
Biso mean: 8.414 Å2
Baniso -1
Baniso -2
Baniso -3
1-
0.27 Å2
-0 Å2
0 Å2
2-
-
-0.62 Å2
-0 Å2
3-
-
-
0.35 Å2
Refine analyze
Luzzati coordinate error free: 0.038 Å
Refinement step
Cycle: LAST / Resolution: 1.15→43.19 Å
Protein
Nucleic acid
Ligand
Solvent
Total
Num. atoms
943
0
0
174
1117
Refine LS restraints
Refine-ID
Type
Dev ideal
Dev ideal target
Number
X-RAY DIFFRACTION
r_bond_refined_d
0.012
0.022
1025
X-RAY DIFFRACTION
r_bond_other_d
0.001
0.02
700
X-RAY DIFFRACTION
r_angle_refined_deg
1.481
1.99
1398
X-RAY DIFFRACTION
r_angle_other_deg
0.939
3
1772
X-RAY DIFFRACTION
r_dihedral_angle_1_deg
5.165
5
142
X-RAY DIFFRACTION
r_dihedral_angle_2_deg
39.52
27.907
43
X-RAY DIFFRACTION
r_dihedral_angle_3_deg
11.282
15
228
X-RAY DIFFRACTION
r_dihedral_angle_4_deg
11.59
15
1
X-RAY DIFFRACTION
r_chiral_restr
0.091
0.2
172
X-RAY DIFFRACTION
r_gen_planes_refined
0.006
0.02
1114
X-RAY DIFFRACTION
r_gen_planes_other
0.001
0.02
159
X-RAY DIFFRACTION
r_mcbond_it
1.196
1.5
633
X-RAY DIFFRACTION
r_mcbond_other
0.385
1.5
251
X-RAY DIFFRACTION
r_mcangle_it
1.938
2
1053
X-RAY DIFFRACTION
r_scbond_it
3.043
3
392
X-RAY DIFFRACTION
r_scangle_it
4.68
4.5
332
X-RAY DIFFRACTION
r_rigid_bond_restr
1.132
3
1725
LS refinement shell
Resolution: 1.15→1.18 Å / Total num. of bins used: 20
Rfactor
Num. reflection
% reflection
Rfree
0.312
128
-
Rwork
0.278
2290
-
obs
-
2290
86.17 %
Refinement TLS params.
Method: refined / Refine-ID: X-RAY DIFFRACTION
ID
L11 (°2)
L12 (°2)
L13 (°2)
L22 (°2)
L23 (°2)
L33 (°2)
S11 (Å °)
S12 (Å °)
S13 (Å °)
S21 (Å °)
S22 (Å °)
S23 (Å °)
S31 (Å °)
S32 (Å °)
S33 (Å °)
T11 (Å2)
T12 (Å2)
T13 (Å2)
T22 (Å2)
T23 (Å2)
T33 (Å2)
Origin x (Å)
Origin y (Å)
Origin z (Å)
1
-0.347
0.6833
0.8573
2.2944
0.9768
2.7862
0.0657
0.0239
0.0535
0.2585
-0.0641
0.0081
0.2291
-0.0502
-0.0016
0.0774
0.0003
0.0154
0.0085
-0.0037
0.01
16.076
3.6486
29.3747
2
-0.002
-0.3908
-0.0735
2.777
-0.629
0.3918
-0.009
0.0082
0.0355
0.0166
0.0151
-0.06
0.0316
0.0454
-0.0061
0.0295
-0.0023
0.0031
0.0265
0.0066
0.0278
18.2693
16.6159
24.632
3
0.1607
0.642
0.1966
1.7587
-0.1157
2.4276
0.031
0.0043
-0.0158
0.0705
-0.0402
-0.1415
-0.0695
0.0876
0.0092
0.0192
0.0011
-0.0118
0.0266
0.0038
0.0364
19.1875
25.1344
31.7697
4
0.8408
-0.1701
0.986
0.3201
-1.0043
1.0361
-0.0156
-0.1472
0.1476
0.1215
0.0034
0.0491
-0.0796
0.005
0.0122
0.0566
0.0042
-0.0028
0.0219
-0.0142
0.0579
11.5744
24.2945
36.1154
5
1.406
-0.0935
0.3538
0.9172
0.7148
0.4988
-0.061
0.0391
0.0712
-0.0144
0.0547
0.0488
-0.0087
0.0235
0.0063
0.0214
-0.0092
-0.0081
0.0225
0.0264
0.0454
10.6784
24.3429
26.3656
6
2.1937
0.1999
0.9796
-0.3164
-0.4571
1.9743
0.0067
0.029
-0.1629
-0.0674
0.0189
0.0262
0.1007
-0.0519
-0.0256
0.0255
-0.0127
-0.0303
0.0038
0.0051
0.0749
4.3997
15.0005
21.3281
7
2.3598
0.8691
3.6595
3.4179
-2.2502
4.194
0.2216
-0.3623
0.08
-0.1807
0.1599
0.2098
0.4486
-0.5681
-0.3814
0.0405
-0.0413
-0.0079
0.0775
0.0255
0.0146
-1.1393
11.0066
27.068
8
4.6201
0.5827
-1.6413
0.5004
0.0233
1.878
-0.1759
-0.0839
-0.0687
-0.0684
0.1459
-0.1023
0.1498
-0.0629
0.03
0.0494
-0.0233
0.0192
0.048
-0.0133
0.0126
3.8845
3.0878
37.3525
9
-0.5537
-0.4567
0.5005
3.9922
-2.1334
2.032
-0.0001
-0.0392
0.0671
-0.0821
0.0504
0.0872
0.0884
-0.1081
-0.0503
0.0185
-0.0031
0.002
0.0437
0.0235
0.037
-3.547
10.9796
37.3931
10
1.0873
0.5537
-0.558
0.4444
-0.4601
1.7911
0.0321
0.0006
0.0563
-0.0929
0.0559
0.1479
0.0184
-0.1324
-0.088
0.021
0.0085
-0.0174
0.04
0.0516
0.0852
-1.1501
25.5966
29.0126
11
-0.3429
0.0243
0.0968
2.0393
-1.0686
3.2317
0.0262
-0.0174
0.0632
0.0668
-0.036
0.0813
0.0515
-0.063
0.0098
0.018
-0.0049
0.0152
0.031
0.0217
0.0409
4.471
19.2953
36.9108
12
0.5462
-0.2646
0.6123
0.6778
-0.2323
0.3442
0.0337
0.0096
-0.019
-0.009
-0.0139
0.004
0.0844
0.0278
-0.0198
0.065
0.0142
-0.0093
0.0308
0.0139
0.0051
14.3636
10.0182
38.8647
Refinement TLS group
ID
Refine-ID
Refine TLS-ID
Auth asym-ID
Auth seq-ID
1
X-RAY DIFFRACTION
1
A
1 - 10
2
X-RAY DIFFRACTION
2
A
11 - 20
3
X-RAY DIFFRACTION
3
A
21 - 30
4
X-RAY DIFFRACTION
4
A
31 - 40
5
X-RAY DIFFRACTION
5
A
41 - 50
6
X-RAY DIFFRACTION
6
A
51 - 60
7
X-RAY DIFFRACTION
7
A
61 - 70
8
X-RAY DIFFRACTION
8
A
71 - 80
9
X-RAY DIFFRACTION
9
A
81 - 90
10
X-RAY DIFFRACTION
10
A
91 - 100
11
X-RAY DIFFRACTION
11
A
101 - 109
12
X-RAY DIFFRACTION
12
A
110 - 119
+
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